NP-MRD: Showing NP-Card for Hispidospermidin (NP0022226)

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Record Information

Version

2.0

Created at

2021-01-06 07:26:33 UTC

Updated at

2021-07-15 17:38:28 UTC

NP-MRD ID

NP0022226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hispidospermidin

Provided By

NPAtlas

Description

Hispidospermidin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Hispidospermidin is found in Chaetosphaeronema, Chaetosphaeronema hispidulum and Chaetosphaeronema hispidulum Moesz NR 7127. Hispidospermidin was first documented in 1994 (PMID: 7509787). Based on a literature review very few articles have been published on hispidospermidin (PMID: 7509786).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108053D          

 76 79  0  0  0  0            999 V2000
   -0.1014    3.2182    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.0182    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7597    2.2904    1.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8680    1.2672    1.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3201    0.4468    0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -0.3696   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0727   -1.2869    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.3292   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7239   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9840    0.4102   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.2301   -2.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4775    2.5623   -0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5655    1.4941   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8831    0.8255   -1.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9189   -0.0281   -2.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3180   -1.1856   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1898   -1.5401   -0.3696 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2421   -2.4434   -0.9921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4559   -0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7852   -2.8832    1.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9271   -2.9082    2.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5510   -1.7392    2.5673 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6023   -1.9613    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.6668    1.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0235   -0.8968    0.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3022    0.3211   -0.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1928    0.7377   -0.9130 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5788    2.0310   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.1593   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    4.1672    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.1084    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    3.2207   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.1667    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.2925    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.2403    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.6005    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    1.7071    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.1954    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.3924    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.7688    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6782   -3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.9810   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.6970   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    2.5553   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    2.6627   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.4827   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    2.8516   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.2800   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0470   -2.1786   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5262   -1.4913   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -3.2089   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -3.9358    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.2660    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -3.7170    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -3.4190    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.9983    3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -2.4523    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -2.5777    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.1474    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.1453    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -1.8010    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -1.0686    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.1353   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    1.1859    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.0625   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.2156   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    2.8622   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.2111   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.2164   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.1319   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 16  6  1  0  0  0  0
 15  9  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  1  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  1  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  6  0  0  0
 16 52  1  6  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
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 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -0.1014    3.2182    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.0182    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7597    2.2904    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2672    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    0.4468    0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -0.3696   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0727   -1.2869    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.3292   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7239   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9840    0.4102   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.2301   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    2.5623   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    1.4941   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8831    0.8255   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.0281   -2.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3180   -1.1856   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1898   -1.5401   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -2.4434   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4559   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -2.8832    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -2.9082    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.7392    2.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -1.9613    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1450   -0.1593   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    4.1672    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1786    3.2925    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.2403    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.6005    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    1.7071    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.1954    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.3924    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.7688    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6782   -3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.9810   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.6970   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    2.5553   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 13  2  1  0
 13  5  1  0
 16  6  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  7 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  6
 16 52  1  6
 17 53  1  0
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 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
M  END


  Mrv1652307042108053D          

 76 79  0  0  0  0            999 V2000
   -0.1014    3.2182    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.0182    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7597    2.2904    1.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8680    1.2672    1.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3201    0.4468    0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -0.3696   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0727   -1.2869    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.3292   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7239   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9840    0.4102   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.2301   -2.1259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4775    2.5623   -0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5655    1.4941   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8831    0.8255   -1.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9189   -0.0281   -2.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3180   -1.1856   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1898   -1.5401   -0.3696 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2421   -2.4434   -0.9921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4559   -0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7852   -2.8832    1.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9271   -2.9082    2.1985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5510   -1.7392    2.5673 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6023   -1.9613    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.6668    1.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0235   -0.8968    0.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3022    0.3211   -0.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1928    0.7377   -0.9130 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5788    2.0310   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.1593   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    4.1672    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.1084    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    3.2207   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.1667    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.2925    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.2403    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.6005    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    1.7071    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.1954    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.3924    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.7688    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6782   -3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.9810   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.6970   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    2.5553   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    2.6627   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.4827   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    2.8516   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.2800   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    1.6295   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.4008   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.9750   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -2.0954    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -2.1786   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -3.4747   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.4913   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -3.2089   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -3.9358    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.2660    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -3.7170    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -3.4190    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.9983    3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -2.4523    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -2.5777    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.1474    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.1453    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -1.8010    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -1.0686    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.1353   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    1.1859    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.0625   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.2156   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    2.8622   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.2111   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.2164   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.1319   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13  2  1  0  0  0  0
 13  5  1  0  0  0  0
 16  6  1  0  0  0  0
 15  9  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  1  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  1  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 10 42  1  0  0  0  0
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 11 45  1  0  0  0  0
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 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  6  0  0  0
 16 52  1  6  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])[C@@]2([H])C([H])([H])[C@]34C([H])([H])C([H])([H])[C@]2(O[C@@]1(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H47N3O/c1-19-10-11-21-24(3)22(20-18-25(19,21)13-12-23(20,2)29-24)26-14-7-8-16-28(6)17-9-15-27(4)5/h19-22,26H,7-18H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+/m1/s1

> <INCHI_KEY>
JIRJLWLQLDLWSW-XNDBBLGPSA-N

> <FORMULA>
C25H47N3O

> <MOLECULAR_WEIGHT>
405.671

> <EXACT_MASS>
405.371913145

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
48.886014345875935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7S,8R,9R)-N-(4-{[3-(dimethylamino)propyl](methyl)amino}butyl)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecan-7-amine

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.1494712456666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.607185689557518

> <JCHEM_POLAR_SURFACE_AREA>
27.740000000000002

> <JCHEM_REFRACTIVITY>
122.93279999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7S,8R,9R)-N-(4-{[3-(dimethylamino)propyl](methyl)amino}butyl)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecan-7-amine

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -0.1014    3.2182    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.0182    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7597    2.2904    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2672    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    0.4468    0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -0.3696   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0727   -1.2869    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.3292   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7239   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9840    0.4102   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.2301   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    2.5623   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    1.4941   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8831    0.8255   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.0281   -2.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3180   -1.1856   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1898   -1.5401   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -2.4434   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4559   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -2.8832    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -2.9082    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.7392    2.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -1.9613    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.6668    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -0.8968    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    0.3211   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    0.7377   -0.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    2.0310   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.1593   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    4.1672    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.1084    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    3.2207   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.1667    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.2925    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.2403    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.6005    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    1.7071    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6412   -1.3924    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.7688    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6782   -3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.9810   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.6970   -3.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    2.5553   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    2.6627   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    3.4827   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    2.8516   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.2800   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    1.6295   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -0.4008   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191   -1.9750   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -2.0954    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -2.1786   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -3.4747   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -1.4913   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -3.2089   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -3.9358    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -2.2660    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -3.7170    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641   -3.4190    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.9983    3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -2.4523    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -2.5777    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.1474    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.1453    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -1.8010    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -1.0686    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    0.1353   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    1.1859    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    2.0625   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    2.2156   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    2.8622   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.2111   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.2164   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.1319   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 13  2  1  0
 13  5  1  0
 16  6  1  0
 15  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  7 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  6
 16 52  1  6
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.101   3.218   0.494  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.702   2.018   0.844  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.760   2.290   1.908  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.868   1.267   1.665  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.320   0.447   0.563  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.236  -0.370  -0.252  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.073  -1.287   0.591  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.002   0.329  -1.156  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.210   0.724  -2.197  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.984   0.410  -3.491  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.043   2.230  -2.126  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.478   2.562  -0.766  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.565   1.494  -0.261  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.883   0.826  -1.381  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.919  -0.028  -2.134  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.318  -1.186  -1.189  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.190  -1.540  -0.370  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.242  -2.443  -0.992  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.045  -2.456  -0.131  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785  -2.883   1.247  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.927  -2.908   2.199  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.551  -1.739   2.567  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.602  -1.961   3.593  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.895  -0.667   1.756  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.024  -0.897   0.761  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.302   0.321  -0.059  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.193   0.738  -0.913  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.579   2.031  -1.468  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.145  -0.159  -2.095  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.319   4.167   0.884  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.093   3.108   1.030  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.314   3.221  -0.583  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.047   1.167   1.193  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.179   3.293   1.659  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.355   2.240   2.916  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.943   0.601   2.574  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.849   1.707   1.512  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.514  -0.195   0.999  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.641  -1.392   1.599  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.282  -2.262   0.099  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.061  -0.769   0.757  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.944  -0.678  -3.669  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.540   0.981  -4.340  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.034   0.697  -3.353  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.387   2.555  -2.951  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.070   2.663  -2.176  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.852   3.483  -0.917  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.265   2.852  -0.067  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.031   0.280  -1.162  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.592   1.630  -2.123  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.544  -0.401  -3.087  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.819  -1.975  -1.712  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.615  -2.095   0.446  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.047  -2.179  -2.003  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.625  -3.475  -0.971  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.526  -1.491  -0.290  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.690  -3.209  -0.663  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.343  -3.936   1.188  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.058  -2.266   1.716  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.669  -3.717   1.857  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.564  -3.419   3.184  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.011  -0.998   3.935  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.100  -2.452   4.450  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.414  -2.578   3.212  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.063  -0.147   1.290  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.308   0.145   2.510  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.848  -1.801   0.158  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.935  -1.069   1.388  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.169   0.135  -0.720  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.609   1.186   0.598  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.346   2.063  -2.538  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.653   2.216  -1.287  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.055   2.862  -0.910  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.335  -1.211  -1.786  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.899   0.216  -2.797  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.157  -0.132  -2.579  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   13   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   13   38                                             
CONECT    6    5    7    8   16                                             
CONECT    7    6   39   40   41                                             
CONECT    8    6    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9   42   43   44                                             
CONECT   11    9   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14    2    5                                             
CONECT   14   13   15   49   50                                             
CONECT   15   14   16    9   51                                             
CONECT   16   15   17    6   52                                             
CONECT   17   16   18   53                                                  
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   56   57                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   62   63   64                                             
CONECT   24   22   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   71   72   73                                             
CONECT   29   27   74   75   76                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
   -0.1014    3.2182    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    2.0182    0.8440 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7597    2.2904    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2672    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    0.4468    0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2359   -0.3696   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0727   -1.2869    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    0.3292   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    0.7239   -2.1975 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9840    0.4102   -3.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.2301   -2.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    2.5623   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    1.4941   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8831    0.8255   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.0281   -2.1341 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3180   -1.1856   -1.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1898   -1.5401   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -2.4434   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.4559   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -2.8832    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -2.9082    2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.7392    2.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -1.9613    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.6668    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0235   -0.8968    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022    0.3211   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    0.7377   -0.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    2.0310   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -0.1593   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    4.1672    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.1084    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    3.2207   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.1667    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    3.2925    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554    2.2403    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429    0.6005    2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    1.7071    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.1954    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.3924    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2621    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -0.7688    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6782   -3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.9810   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3869    2.5553   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0470   -2.1786   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5641   -3.4190    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -0.9983    3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -2.4523    4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -2.5777    3.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.1474    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9346   -1.0686    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6087    1.1859    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6532    2.2156   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    2.8622   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3349   -1.2111   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.2164   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -0.1319   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(-)-Hispidospermidin	ChEBI

Chemical Formula

C₂₅H₄₇N₃O

Average Mass

405.6710 Da

Monoisotopic Mass

405.37191 Da

IUPAC Name

(1S,2R,5S,6S,7S,8R,9R)-N-(4-{[3-(dimethylamino)propyl](methyl)amino}butyl)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecan-7-amine

Traditional Name

(1S,2R,5S,6S,7S,8R,9R)-N-(4-{[3-(dimethylamino)propyl](methyl)amino}butyl)-2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1^{6,9}.0^{1,5}]tridecan-7-amine

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@H]2[C@]3(C)O[C@]4(C)CC[C@]12C[C@@H]4[C@@H]3NCCCCN(C)CCCN(C)C

InChI Identifier

InChI=1S/C25H47N3O/c1-19-10-11-21-24(3)22(20-18-25(19,21)13-12-23(20,2)29-24)26-14-7-8-16-28(6)17-9-15-27(4)5/h19-22,26H,7-18H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+/m1/s1

InChI Key

JIRJLWLQLDLWSW-XNDBBLGPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetosphaeronema	NPAtlas	7509787
Chaetosphaeronema hispidulum	LOTUS Database	35616633
Chaetosphaeronema hispidulum Moesz NR 7127	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.58	ALOGPS
logP	3.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	10.61	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	27.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	122.93 m³·mol⁻¹	ChemAxon
Polarizability	48.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA016610

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016926

Chemspider ID

24693801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11090783

PDB ID

Not Available

ChEBI ID

66017

Good Scents ID

Not Available

References

General References

Ohtsuka T, Itezono Y, Nakayama N, Sakai A, Shimma N, Yokose K, Seto H: Hispidospermidin, a novel phospholipase C inhibitor produced by Chaetosphaeronema hispidulum (Cda) Moesz NR 7127. II. Isolation, characterization and structural elucidation. J Antibiot (Tokyo). 1994 Jan;47(1):6-15. doi: 10.7164/antibiotics.47.6. [PubMed:7509787 ]
Yanagisawa M, Sakai A, Adachi K, Sano T, Watanabe K, Tanaka Y, Okuda T: Hispidospermidin, a novel phospholipase C inhibitor produced by Chaetosphaeronema hispidulum (Cda) Moesz NR 7127. I. Screening, taxonomy, and fermentation. J Antibiot (Tokyo). 1994 Jan;47(1):1-5. doi: 10.7164/antibiotics.47.1. [PubMed:7509786 ]

Showing NP-Card for Hispidospermidin (NP0022226)

MOL for NP0022226 (Hispidospermidin)

3D MOL for NP0022226 (Hispidospermidin)

3D SDF for NP0022226 (Hispidospermidin)

3D-SDF for NP0022226 (Hispidospermidin)

PDB for NP0022226 (Hispidospermidin)

3D PDB for NP0022226 (Hispidospermidin)

SMILES for NP0022226 (Hispidospermidin)

INCHI for NP0022226 (Hispidospermidin)

Structure for NP0022226 (Hispidospermidin)

3D Structure for NP0022226 (Hispidospermidin)